GENERAL INFO

Title: B3-Thi4-Tip_compound_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/337390
Program: Gaussian 98 g16 ES64L-G16RevC.01
Author: Klopf, Jonas
Formula: C61H79B3S4
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -4038.91417500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4684 -0.4492 -0.3845 0.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-425.1431 -412.3498 -437.9844 1.7462 1.8602 -7.8234

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